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Title: Materials Data on Hg4Sb2I3 by Materials Project

Abstract

Hg4Sb2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Hg–Sb bond lengths. There are one shorter (3.10 Å) and one longer (3.40 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Hg–Sb bond length is 2.75 Å. All Hg–I bond lengths are 3.03 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Hg2+ and one Sb+2.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.84 Å. I1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-29043
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hg4Sb2I3; Hg-I-Sb
OSTI Identifier:
1203122
DOI:
https://doi.org/10.17188/1203122

Citation Formats

The Materials Project. Materials Data on Hg4Sb2I3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203122.
The Materials Project. Materials Data on Hg4Sb2I3 by Materials Project. United States. doi:https://doi.org/10.17188/1203122
The Materials Project. 2020. "Materials Data on Hg4Sb2I3 by Materials Project". United States. doi:https://doi.org/10.17188/1203122. https://www.osti.gov/servlets/purl/1203122. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1203122,
title = {Materials Data on Hg4Sb2I3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4Sb2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Hg–Sb bond lengths. There are one shorter (3.10 Å) and one longer (3.40 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Hg–Sb bond length is 2.75 Å. All Hg–I bond lengths are 3.03 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Hg2+ and one Sb+2.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.84 Å. I1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.},
doi = {10.17188/1203122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}